7-[(2R)-3-(4-methoxyphenoxy)-2-oxidanyl-propyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione

Systemtic Name: 7-[(2R)-3-(4-methoxyphenoxy)-2-oxidanyl-propyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperazin-4-ium-1-yl-xanthine Formula: C20H27N6O5+ MolecularWeight: 431.46558

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)CC(COC4=CC=C(C=C4)OC)O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH2+]CC3)C[C@H](COC4=CC=C(C=C4)OC)O

InChI

InChI=1S/C20H26N6O5/c1-24-17-16(18(28)23-20(24)29)26(19(22-17)25-9-7-21-8-10-25)11-13(27)12-31-15-5-3-14(30-2)4-6-15/h3-6,13,21,27H,7-12H2,1-2H3,(H,23,28,29)/p+1/t13-/m1/s1